2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C16H15N3OS4 — CID 75855263

About 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 75855263) has the molecular formula C16H15N3OS4 and a molecular weight of 393.58 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 75855263
• Molecular Formula: C16H15N3OS4
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.01
• IUPAC Name: 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CC(Sc1ccccc1)C(=O)Nc1nnc(SCc2cccs2)s1
• InChI: InChI=1S/C16H15N3OS4/c1-11(23-12-6-3-2-4-7-12)14(20)17-15-18-19-16(24-15)22-10-13-8-5-9-21-13/h2-9,11H,10H2,1H3,(H,17,18,20)
• InChIKey: PHXPYFGEKFAIII-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 75855263) is 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(Sc1ccccc1)C(=O)Nc1nnc(SCc2cccs2)s1.

What is the InChIKey of 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is PHXPYFGEKFAIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS4/c1-11(23-12-6-3-2-4-7-12)14(20)17-15-18-19-16(24-15)22-10-13-8-5-9-21-13/h2-9,11H,10H2,1H3,(H,17,18,20).

What are the key properties of 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 393.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 75855263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).